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Chemical ID: 6735007

Chemical ID:

6735007

Name [?]:

N-(5-methyl-8-phenyl-7-aza-1-azoniabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)acetamide

SMILES [?]:

Cc1ccc[n+]2c1[nH]c(c2NC(=O)C)c3ccccc3

InChi [?]:

InChI=1/C16H15N3O/c1-11-7-6-10-19-15(11)18-14(16(19)17-12(2)20)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,17,20)/p+1

InChi Info:

AuxInfo=1/5/N:1,14,18,17,19,4,3,16,20,5,2,12,15,9,7,10,11,8,6,13/E:(4,5)(8,9)/rA:20nCCCCCN+CNCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6d9;s10;s11;d12;s12;s9;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₃O+
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-13.6512
Area:	449.981
Solvation:	-24.9007
Coulombic:	-18.0083

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.318
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.16
LogP (Chemaxon):	-0.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value